2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-(3,3-diphenylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 545677
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: n1(c(cc(n1)C)N)CC(=O)N1CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)(c1ccccc1)c1ccccc1)Cn1nc(cc1N)C
• InChI: InChI=1S/C23H26N4O/c1-18-15-21(24)27(25-18)16-22(28)26-14-8-13-23(17-26,19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-7,9-12,15H,8,13-14,16-17,24H2,1H3
• InChIKey: SLKDJPVEGAWFEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-(3,3-diphenylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(5-amino-3-methylpyrazol-1-yl)-1-(3,3-diphenylpiperidin-1-yl)ethanone
• 别名: 1-[2-(3,3-diphenylpiperidin-1-yl)-2-oxoethyl]-3-methyl-1H-pyrazol-5-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.749337
• LogD (pH = 7.4): 2.7718866
• Log P: 2.7721817
• 摩尔折射率: 132.9029 cm^3
• 极化性: 42.595352 Å^3
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.7
• LOG S: -5.08
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 4